2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol

C18H19F11O2 — CID 156765720

IUPAC2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
SMILESCCC(C)Oc1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H19F11O2/c1-4-10(2)31-12-7-5-6-11(8-12)13(3,30)9-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-8,10,30H,4,9H2,1-3H3
InChIKeyMASJJKNKHFZDJB-UHFFFAOYSA-N
MW476.33 g/mol
LogP6.57
Rot. Bonds9

About 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol

2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol (PubChem CID 156765720) has the molecular formula C18H19F11O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol.

Molecular Properties

Compound Name2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
PubChem CID156765720
Molecular FormulaC18H19F11O2
Molecular Weight476.33 g/mol
Exact Mass476.12
IUPAC Name2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
SMILESCCC(C)Oc1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H19F11O2/c1-4-10(2)31-12-7-5-6-11(8-12)13(3,30)9-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-8,10,30H,4,9H2,1-3H3
InChIKeyMASJJKNKHFZDJB-UHFFFAOYSA-N
XLogP6.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol with MolForge

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Related Compounds

2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764771
[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
CID 156763880
1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348337
2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348296
2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764472
2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 156764046
2-(4-ethylphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764263
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(4-propan-2-yloxyphenyl)octan-1-ol
CID 162347980
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-(3-methoxyphenyl)-2-phenyldecan-3-ol
CID 162347326
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-(4-fluorophenyl)nonan-2-ol
CID 156764661
(2S)-2-(3-propan-2-yloxyphenyl)pentan-2-ol
CID 97048457
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
CID 156764535

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol?
The IUPAC name of 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol (CID 156765720) is 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol.
What is the SMILES notation for 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol?
The canonical SMILES for 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol is CCC(C)Oc1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol?
The InChIKey is MASJJKNKHFZDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F11O2/c1-4-10(2)31-12-7-5-6-11(8-12)13(3,30)9-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-8,10,30H,4,9H2,1-3H3.
What are the key properties of 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol?
2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol has a molecular weight of 476.33 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol is sourced from PubChem (CID 156765720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).